Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal

Dayán Páez Hernández, Hélène Bolvin

Resultado de la investigación: Contribución a una revistaArtículo

13 Citas (Scopus)

Resumen

The magnetic properties of the octahedral cluster NpCl62- diluted in Cs2ZrCl6 crystal have been calculated using a first principle method, SO-CASPT2. The spin Hamiltonian parameters modeling the fourfold degenerate ground state are extracted from calculations according to a first principle procedure. The agreement with the model parameters issued from experimental EPR data is good. The spin and orbital contributions to the model parameters are evaluated. Calculations are compared to crystal field theory at the different steps of calculations: while this theory is a very good framework to explain the main magnetic behavior, it is shown that it is not able to render precisely all the small effects.

Idioma originalInglés
Páginas (desde-hasta)74-80
Número de páginas7
PublicaciónJournal of Electron Spectroscopy and Related Phenomena
Volumen194
DOI
EstadoPublicada - 2014

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Química física y teórica
  • Espectroscopia
  • Física de la materia condensada
  • Óptica y física atómica y molecular
  • Radiación

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